Molecule card · MolClass #2093
7-chloro-4-(4-chlorophenoxy)quinoline
7-chloro-4-(4-chlorophenoxy)quinoline: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7-chloro-4-(4-chlorophenoxy)quinolineCompound accumulation in C. elegans · compound_nameBTB 05020Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 2093
- InChIKey
- LKWRVKBGOKWUQH-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(Oc1ccc(cc1)Cl)c3ccc(cc3(n2))Cl
- Standard InChI
- InChI=1S/C15H9Cl2NO/c16-10-1-4-12(5-2-10)19-15-7-8-18-14-9-11(17)3-6-13(14)15/h1-9H
- Stored Murcko scaffold
- n1ccc(Oc2ccccc2)c3ccccc13
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- BTB 05019#66389
- BTB 04487#80827
- BTB 05015#80831
- COc1ccc(Oc2cc(C)nc3ccccc23)cc1#154243
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.85
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 60.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 63.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 99.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 97.8%
- Applicability domain
- In domain
- Scaffold similarity
- 62.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 13.204000287802
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 05020